R9H
Summary
| Name: | Anderson-Evans polyoxometalate (biotin-functionalised) |
| Formula: | C28 H42 Mn Mo6 N6 O28 S2 |
| Formal charge: | 12 |
| Formula weight: | 1605.365 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H22N3O5S.C14H20N3O5S.Mn.6Mo.12H2O.6O/c2*18-6-14(7-19,8-20)17-11(21)4-2-1-3-10-12-9(5-23-10)15-13(22)16-12;;;;;;;;;;;;;;;;;;;;;;;;;/h9-10,12H,1-8H2,(H,17,21)(H2,15,16,22);1,3,9-10,12H,2,4-8H2,(H,17,21)(H2,15,16,22);;;;;;;;12*1H2;;;;;;/q2*+6;;6*+2;;;;;;;;;;;;;;;;;;/p-12/b;3-1+;;;;;;;;;;;;;;;;;;;;;;;;;/t2*9-,10-,12-;;;;;;;;;;;;;;;;;;;;;;;;;/m00........................./s1 |
| InChIKey | InChI | 1.06 | FAMSJMQNBBSNDI-XDUIEFGPSA-B |
| SMILES_CANONICAL | CACTVS | 3.385 | O.O.O.O.O.O.O.O.O.O.O.O.O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC34C[O++]56[Mo]78O[Mo]59O[Mo]%10%11O[Mo]%12%13O[Mo]%14%15O[Mo]%16(O7)[O++]%14(C3)[Mn]6%17%18([O++]%10%12C4)[O++]8%16CC(C[O++]9%11%17)(C[O++]%13%15%18)NC(=O)CC\C=C\[C@@H]%19SC[C@@H]%20NC(=O)N[C@H]%19%20 |
| SMILES | CACTVS | 3.385 | O.O.O.O.O.O.O.O.O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NC34C[O++]56[Mo]78O[Mo]59O[Mo]%10%11O[Mo]%12%13O[Mo]%14%15O[Mo]%16(O7)[O++]%14(C3)[Mn]6%17%18([O++]%10%12C4)[O++]8%16CC(C[O++]9%11%17)(C[O++]%13%15%18)NC(=O)CCC=C[CH]%19SC[CH]%20NC(=O)N[CH]%19%20 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NC34C[O+2]56[Mn]7891[O+2]%10(C3)[Mo]3%11([O+2]77[Mo]5(O3)(O[Mo]63([O+2]85CC(C7)(C[O+2]96[Mo]%10(O%11)(O[Mo]66([O+2]1(C4)[Mo]5(O3)(O6)([O])[O])([O])[O])([O])[O])NC(=O)CC/C=C/[C@H]1[C@@H]3[C@H](CS1)NC(=O)N3)([O])[O])([O])[O])([O])[O])NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1C2C(C(S1)CCCCC(=O)NC34C[O+2]56[Mn]7891[O+2]%10(C3)[Mo]3%11([O+2]77[Mo]5(O3)(O[Mo]63([O+2]85CC(C7)(C[O+2]96[Mo]%10(O%11)(O[Mo]66([O+2]1(C4)[Mo]5(O3)(O6)([O])[O])([O])[O])([O])[O])NC(=O)CCC=CC1C3C(CS1)NC(=O)N3)([O])[O])([O])[O])([O])[O])NC(=O)N2 |
